sodium 2-ethenoxy-2-oxoethanesulfonate

C4H5NaO5S — CID 88838700

IUPACsodium 2-ethenoxy-2-oxoethanesulfonate
SMILESC=COC(=O)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H6O5S.Na/c1-2-9-4(5)3-10(6,7)8;/h2H,1,3H2,(H,6,7,8);/q;+1/p-1
InChIKeyDAWRHOWIMHZHRF-UHFFFAOYSA-M
MW188.14 g/mol
LogP-3.78
Rot. Bonds3

About sodium 2-ethenoxy-2-oxoethanesulfonate

sodium 2-ethenoxy-2-oxoethanesulfonate (PubChem CID 88838700) has the molecular formula C4H5NaO5S and a molecular weight of 188.14 g/mol. Its IUPAC name is sodium 2-ethenoxy-2-oxoethanesulfonate.

Molecular Properties

Compound Namesodium 2-ethenoxy-2-oxoethanesulfonate
PubChem CID88838700
Molecular FormulaC4H5NaO5S
Molecular Weight188.14 g/mol
Exact Mass187.98
IUPAC Namesodium 2-ethenoxy-2-oxoethanesulfonate
SMILESC=COC(=O)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H6O5S.Na/c1-2-9-4(5)3-10(6,7)8;/h2H,1,3H2,(H,6,7,8);/q;+1/p-1
InChIKeyDAWRHOWIMHZHRF-UHFFFAOYSA-M
XLogP-3.78
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.14
LogP ≤ 5-3.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 2-ethenoxy-2-oxoethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 2-ethenoxy-2-oxoethanesulfonate?
The IUPAC name of sodium 2-ethenoxy-2-oxoethanesulfonate (CID 88838700) is sodium 2-ethenoxy-2-oxoethanesulfonate.
What is the SMILES notation for sodium 2-ethenoxy-2-oxoethanesulfonate?
The canonical SMILES for sodium 2-ethenoxy-2-oxoethanesulfonate is C=COC(=O)CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-ethenoxy-2-oxoethanesulfonate?
The InChIKey is DAWRHOWIMHZHRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O5S.Na/c1-2-9-4(5)3-10(6,7)8;/h2H,1,3H2,(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium 2-ethenoxy-2-oxoethanesulfonate?
sodium 2-ethenoxy-2-oxoethanesulfonate has a molecular weight of 188.14 g/mol, XLogP of -3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-ethenoxy-2-oxoethanesulfonate is sourced from PubChem (CID 88838700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).